Back to the main page of this manual | Input reference of CP2K version 2023.1 (Development Version) |
CP2K_INPUT /
MOTION /
FREE_ENERGY /
ALCHEMICAL_CHANGE
EPS_CONV {Real} |
|
Set the relative tolerance for the convergence of the free energy derivative [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-002 |
NEQUIL_STEPS {Integer} |
|
Set the number of equilibration steps, skipped to compute averages [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
0 |
PARAMETER {Word} |
|
Defines the perturbing parameter of the alchemical change transformation [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one word. |
WEIGHTING_FUNCTION {String} |
|
Specifies the weighting function (umbrella potential, part of the mixing function) [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one string. | |
Default value:
0 |
Back to the main page of this manual or the CP2K home page | (Last update: 21.3.2023) |